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MMsINC code: MMs00482159

Type: Neutral
Formula: C₉H₁₉N₃O₃

SMILES:

OC(=O)C(NC(=O)CCN)CCCCN

InChI:

InChI=1/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8417 kcal/mol

Physical Properties
Molecular Weight: 217.269 g/mol	logS: 0.3711	SlogP: -0.9664	Reactive groups: 0

Topological Properties
Globularity: 0.0517458	Sterimol/B1: 2.76769	Sterimol/B2: 3.17765	Sterimol/B3: 4.07258
Sterimol/B4: 6.23751	Sterimol/L: 14.4587

Surface and Volume Properties
Accessible surface: 474.519	Positive charged surface: 366.382	Negative charged surface: 108.138	Volume: 214.375
Hydrophobic surface: 216.674	Hydrophilic surface: 257.845

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00482160
BACHEM-ZINC01530138